#------------------------------------------------------------------------------
#$Date: 2019-10-03 14:51:55 +0300 (Thu, 03 Oct 2019) $
#$Revision: 219075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/12/7051205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051205
loop_
_publ_author_name
'Collings, Jonathan C.'
'Roscoe, Karl P.'
'Thomas, Rhodri Ll.'
'Batsanov, Andrei S.'
'Stimson, Lorna M.'
'Howard, Judith A. K.'
'Marder, Todd B.'
_publ_section_title
;
 Arene-perfluoroarene interactions in crystal engineering. Part 3.
 Single-crystal structures of 1 : 1 complexes of octafluoronaphthalene
 with fused-ring polyaromatic hydrocarbons
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1410
_journal_page_last               1417
_journal_paper_doi               10.1039/b105502j
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'C10 F8,C16 H10'
_chemical_formula_sum            'C26 H10 F8'
_chemical_formula_weight         474.34
_chemical_melting_point          522.1(10)
_chemical_name_systematic
; 
perfluoronaphthalene pyrene complex (1:1)  
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.51(1)
_cell_angle_beta                 105.23(1)
_cell_angle_gamma                106.82(1)
_cell_formula_units_Z            1
_cell_length_a                   6.725(1)
_cell_length_b                   8.864(1)
_cell_length_c                   9.488(1)
_cell_measurement_reflns_used    331
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      10.3
_cell_volume                     476.90(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0.2
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             238
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0591P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                1106
_reflns_number_total             1661
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b105502j.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '248--250\% C' was changed to
'522.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-03
;
_cod_original_cell_volume        476.9(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.3891(2) 0.14979(16) 0.51281(15) 0.0321(4) Uani 1 1 d . . .
F2 F 0.2314(2) 0.02898(16) 0.19297(16) 0.0395(4) Uani 1 1 d . . .
F3 F 0.2519(2) 0.24496(17) 0.04342(14) 0.0362(4) Uani 1 1 d . . .
F4 F 0.4302(2) 0.58963(17) 0.21227(15) 0.0316(4) Uani 1 1 d . . .
C1 C 0.4016(3) 0.2628(3) 0.4434(3) 0.0231(5) Uani 1 1 d . . .
C2 C 0.3216(4) 0.2002(3) 0.2822(3) 0.0270(6) Uani 1 1 d . . .
C3 C 0.3320(4) 0.3123(3) 0.2038(3) 0.0257(5) Uani 1 1 d . . .
C4 C 0.4211(3) 0.4856(3) 0.2916(3) 0.0222(5) Uani 1 1 d . . .
C5 C 0.5057(3) 0.5579(3) 0.4602(3) 0.0198(5) Uani 1 1 d . . .
C6 C 0.7820(4) 0.3044(3) 0.0795(3) 0.0286(6) Uani 1 1 d . . .
H6 H 0.721(4) 0.249(3) -0.031(3) 0.032(7) Uiso 1 1 d . . .
C7 C 0.7809(4) 0.2024(3) 0.1654(3) 0.0267(6) Uani 1 1 d . . .
H7 H 0.719(4) 0.081(3) 0.113(3) 0.033(7) Uiso 1 1 d . . .
C8 C 0.8657(3) 0.2765(3) 0.3327(3) 0.0219(5) Uani 1 1 d . . .
C9 C 0.9554(3) 0.4598(3) 0.4147(3) 0.0200(5) Uani 1 1 d . . .
C10 C 0.9572(3) 0.5639(3) 0.3245(3) 0.0219(5) Uani 1 1 d . . .
C11 C 0.8684(4) 0.4828(3) 0.1574(3) 0.0262(6) Uani 1 1 d . . .
H11 H 0.869(4) 0.552(3) 0.095(3) 0.027(6) Uiso 1 1 d . . .
C12 C 0.8677(4) 0.1760(3) 0.4274(3) 0.0257(5) Uani 1 1 d . . .
H12 H 0.807(4) 0.055(3) 0.373(3) 0.034(7) Uiso 1 1 d . . .
C13 C 0.9503(4) 0.2510(3) 0.5885(3) 0.0254(6) Uani 1 1 d . . .
H13 H 0.950(4) 0.188(3) 0.649(3) 0.040(7) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 C1 C2 118.5(2) . . ?
F1 C1 C5 119.80(19) . 2_666 ?
C2 C1 C5 121.7(2) . 2_666 ?
F2 C2 C1 120.6(2) . . ?
F2 C2 C3 118.6(2) . . ?
C1 C2 C3 120.8(2) . . ?
F3 C3 C4 121.5(2) . . ?
F3 C3 C2 118.9(2) . . ?
C4 C3 C2 119.5(2) . . ?
F4 C4 C3 117.92(19) . . ?
F4 C4 C5 119.98(19) . . ?
C3 C4 C5 122.1(2) . . ?
C4 C5 C1 124.14(19) . 2_666 ?
C4 C5 C5 118.1(2) . 2_666 ?
C1 C5 C5 117.8(2) 2_666 2_666 ?
C11 C6 C7 120.8(2) . . ?
C11 C6 H6 121.5(14) . . ?
C7 C6 H6 117.7(14) . . ?
C6 C7 C8 121.0(2) . . ?
C6 C7 H7 121.0(14) . . ?
C8 C7 H7 118.0(14) . . ?
C7 C8 C9 118.9(2) . . ?
C7 C8 C12 123.1(2) . . ?
C9 C8 C12 118.0(2) . . ?
C9 C9 C8 120.6(2) 2_766 . ?
C9 C9 C10 119.8(3) 2_766 . ?
C8 C9 C10 119.5(2) . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 C13 122.9(2) . 2_766 ?
C9 C10 C13 118.0(2) . 2_766 ?
C6 C11 C10 120.7(2) . . ?
C6 C11 H11 119.5(13) . . ?
C10 C11 H11 119.8(14) . . ?
C13 C12 C8 121.8(2) . . ?
C13 C12 H12 120.7(14) . . ?
C8 C12 H12 117.6(14) . . ?
C12 C13 C10 121.7(2) . 2_766 ?
C12 C13 H13 122.2(16) . . ?
C10 C13 H13 116.0(16) 2_766 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C1 1.350(2) . ?
F2 C2 1.346(3) . ?
F3 C3 1.342(2) . ?
F4 C4 1.353(2) . ?
C1 C2 1.350(3) . ?
C1 C5 1.415(3) 2_666 ?
C2 C3 1.405(3) . ?
C3 C4 1.359(3) . ?
C4 C5 1.410(3) . ?
C5 C1 1.415(3) 2_666 ?
C5 C5 1.442(4) 2_666 ?
C6 C11 1.387(3) . ?
C6 C7 1.387(3) . ?
C6 H6 0.93(2) . ?
C7 C8 1.399(3) . ?
C7 H7 0.94(2) . ?
C8 C9 1.427(3) . ?
C8 C12 1.443(3) . ?
C9 C9 1.426(4) 2_766 ?
C9 C10 1.435(3) . ?
C10 C11 1.398(3) . ?
C10 C13 1.445(3) 2_766 ?
C11 H11 0.97(2) . ?
C12 C13 1.347(3) . ?
C12 H12 0.94(2) . ?
C13 C10 1.445(3) 2_766 ?
C13 H13 0.92(2) . ?
